[(1S,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 2dbb9b8c-520b-4128-bb14-921a15288acb
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: [(1S,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12-/m1/s1
• InChI Key: JVBOUYIVPAHNGB-UBVZEVQESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₁NO₃
• Molecular Weight: 239.31 g/mol
• Exact Mass: 239.15214353 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 1.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.48%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.16%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.03%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.72%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.30%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.19%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.80%	94.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.71%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.73%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.06%	95.50%

Plants that contains it

• Senecio praecox

Cross-Links

• PubChem: 163018042
• LOTUS: LTS0130758
• wikiData: Q105135577